#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215874
loop_
_publ_author_name
'Kumar, Vinod'
'Singh, Vikram'
'Gupta, Ajit N.'
'Manar, Krishna K.'
'Drew, Michael. G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Influence of ligand environments on the structures and luminescence
 properties of homoleptic cadmium(ii) pyridyl functionalized
 dithiocarbamates
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6765
_journal_paper_doi               10.1039/c4ce00510d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C70 H70 Cd2 N14 O2 S8'
_chemical_formula_weight         1620.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.130(16)
_cell_angle_beta                 96.998(12)
_cell_angle_gamma                107.782(15)
_cell_formula_units_Z            1
_cell_length_a                   12.3203(18)
_cell_length_b                   12.758(2)
_cell_length_c                   13.4692(19)
_cell_measurement_reflns_used    14268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1845.8(6)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14268
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                5000
_reflns_number_total             8081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00510d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7215870--7215875.cif.'
_cod_original_cell_volume        1845.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.50604(4) 0.20755(3) 0.77838(3) 0.05906(17) Uani 1 1 d .
S11 S 0.37347(13) 0.31316(12) 0.86432(10) 0.0590(4) Uani 1 1 d .
C12 C 0.4524(4) 0.3374(4) 0.9897(3) 0.0471(11) Uani 1 1 d .
S13 S 0.57369(13) 0.29639(12) 0.99618(10) 0.0611(4) Uani 1 1 d .
N14 N 0.4184(4) 0.3833(3) 1.0797(3) 0.0481(10) Uani 1 1 d .
S41 S 0.47178(13) 0.19751(14) 0.57794(11) 0.0671(4) Uani 1 1 d .
C42 C 0.6218(4) 0.2646(4) 0.6073(4) 0.0484(12) Uani 1 1 d .
S43 S 0.70434(13) 0.28164(12) 0.72896(10) 0.0628(4) Uani 1 1 d .
N44 N 0.6756(4) 0.3044(3) 0.5382(3) 0.0521(10) Uani 1 1 d .
C21 C 0.3192(5) 0.4229(4) 1.0765(4) 0.0621(15) Uani 1 1 d .
H21A H 0.3091 0.4428 1.0133 0.075 Uiso 1 1 calc R
H21B H 0.3385 0.4953 1.1401 0.075 Uiso 1 1 calc R
C22 C 0.2033(5) 0.3334(4) 1.0728(4) 0.0563(13) Uani 1 1 d .
C23 C 0.1492(6) 0.2218(5) 0.9909(5) 0.0754(18) Uani 1 1 d .
H23 H 0.1857 0.1973 0.9359 0.090 Uiso 1 1 calc R
C24 C 0.0412(6) 0.1461(6) 0.9899(5) 0.086(2) Uani 1 1 d .
H24 H 0.0032 0.0709 0.9348 0.104 Uiso 1 1 calc R
C25 C -0.0077(6) 0.1871(7) 1.0746(6) 0.092(2) Uani 1 1 d .
H25 H -0.0809 0.1370 1.0741 0.111 Uiso 1 1 calc R
N26 N 0.0417(5) 0.2922(5) 1.1563(4) 0.0903(17) Uani 1 1 d .
C27 C 0.1439(6) 0.3617(5) 1.1526(5) 0.0766(18) Uani 1 1 d .
H27 H 0.1794 0.4365 1.2086 0.092 Uiso 1 1 calc R
C31 C 0.4849(5) 0.4119(5) 1.1897(4) 0.0639(15) Uani 1 1 d .
H31A H 0.5190 0.4979 1.2278 0.077 Uiso 1 1 calc R
H31B H 0.5490 0.3829 1.1843 0.077 Uiso 1 1 calc R
C32 C 0.4114(5) 0.3591(4) 1.2542(4) 0.0604(14) Uani 1 1 d .
C33 C 0.3896(6) 0.4189(5) 1.3473(4) 0.0743(17) Uani 1 1 d .
H33 H 0.4179 0.5017 1.3815 0.089 Uiso 1 1 calc R
N34 N 0.3201(5) 0.3422(5) 1.3853(4) 0.0850(16) Uani 1 1 d .
H34 H 0.2951 0.3622 1.4430 0.102 Uiso 1 1 calc R
C35 C 0.2972(6) 0.2257(6) 1.3141(5) 0.0735(17) Uani 1 1 d .
C36 C 0.2378(6) 0.1214(7) 1.3226(6) 0.093(2) Uani 1 1 d .
H36 H 0.2032 0.1196 1.3800 0.112 Uiso 1 1 calc R
C37 C 0.2314(7) 0.0172(8) 1.2409(7) 0.111(3) Uani 1 1 d .
H37 H 0.1904 -0.0565 1.2425 0.133 Uiso 1 1 calc R
C38 C 0.2867(7) 0.0224(6) 1.1553(6) 0.100(2) Uani 1 1 d .
H38 H 0.2815 -0.0479 1.1012 0.120 Uiso 1 1 calc R
C39 C 0.3472(5) 0.1289(5) 1.1515(5) 0.0741(16) Uani 1 1 d .
H39 H 0.3837 0.1314 1.0954 0.089 Uiso 1 1 calc R
C40 C 0.3546(5) 0.2343(5) 1.2314(4) 0.0587(13) Uani 1 1 d .
C51 C 0.6087(5) 0.2964(4) 0.4361(4) 0.0568(13) Uani 1 1 d .
H51A H 0.6425 0.3711 0.4272 0.068 Uiso 1 1 calc R
H51B H 0.5283 0.2857 0.4407 0.068 Uiso 1 1 calc R
C52 C 0.6075(5) 0.1955(4) 0.3375(4) 0.0495(12) Uani 1 1 d .
C53 C 0.6505(5) 0.2194(4) 0.2531(4) 0.0586(13) Uani 1 1 d .
H53 H 0.6790 0.2973 0.2566 0.070 Uiso 1 1 calc R
C54 C 0.6505(5) 0.1268(5) 0.1645(4) 0.0653(15) Uani 1 1 d .
H54 H 0.6777 0.1415 0.1071 0.078 Uiso 1 1 calc R
C55 C 0.6098(5) 0.0124(4) 0.1615(4) 0.0641(15) Uani 1 1 d .
H55 H 0.6135 -0.0491 0.1030 0.077 Uiso 1 1 calc R
N56 N 0.5652(4) -0.0133(3) 0.2397(3) 0.0538(10) Uani 1 1 d .
C57 C 0.5651(4) 0.0770(4) 0.3266(4) 0.0506(12) Uani 1 1 d .
H57 H 0.5353 0.0593 0.3818 0.061 Uiso 1 1 calc R
C61 C 0.8043(5) 0.3681(5) 0.5631(4) 0.0700(17) Uani 1 1 d .
H61A H 0.8403 0.3710 0.6326 0.084 Uiso 1 1 calc R
H61B H 0.8199 0.4495 0.5692 0.084 Uiso 1 1 calc R
C62 C 0.8592(5) 0.3110(5) 0.4795(4) 0.0662(15) Uani 1 1 d .
C63 C 0.9108(6) 0.3583(6) 0.4124(4) 0.083(2) Uani 1 1 d .
H63 H 0.9200 0.4341 0.4142 0.100 Uiso 1 1 calc R
N64 N 0.9468(4) 0.2805(5) 0.3427(4) 0.0894(18) Uani 1 1 d .
H64 H 0.9825 0.2932 0.2943 0.107 Uiso 1 1 calc R
C65 C 0.9166(6) 0.1766(7) 0.3624(5) 0.0826(19) Uani 1 1 d .
C66 C 0.9264(7) 0.0669(8) 0.3086(6) 0.103(2) Uani 1 1 d .
H66 H 0.9622 0.0565 0.2510 0.123 Uiso 1 1 calc R
C67 C 0.8833(9) -0.0240(8) 0.3412(7) 0.126(3) Uani 1 1 d .
H67 H 0.8912 -0.0967 0.3075 0.151 Uiso 1 1 calc RD
C68 C 0.8259(7) -0.0075(7) 0.4275(6) 0.103(2) Uani 1 1 d .
H68 H 0.7944 -0.0709 0.4483 0.124 Uiso 1 1 calc R
C69 C 0.8160(6) 0.0988(6) 0.4804(5) 0.0819(18) Uani 1 1 d .
H69 H 0.7805 0.1080 0.5382 0.098 Uiso 1 1 calc R
C70 C 0.8588(5) 0.1945(6) 0.4484(4) 0.0691(15) Uani 1 1 d .
C1 C 0.8384(13) 0.6533(14) 0.3920(11) 0.193(5) Uani 1 1 d .
H1 H 0.8673 0.7342 0.4355 0.232 Uiso 1 1 calc R
C2 C 0.8489(11) 0.4964(8) 0.2146(11) 0.258(9) Uani 1 1 d .
H2A H 0.8832 0.4532 0.2467 0.386 Uiso 1 1 calc R
H2B H 0.8784 0.4994 0.1524 0.386 Uiso 1 1 calc R
H2C H 0.7650 0.4568 0.1927 0.386 Uiso 1 1 calc R
N3 N 0.8793(8) 0.6157(12) 0.2924(8) 0.177(4) Uani 1 1 d U
O4 O 0.7715(8) 0.5874(9) 0.4201(6) 0.203(4) Uani 1 1 d .
C5 C 0.9652(10) 0.7131(11) 0.2635(11) 0.207(6) Uani 1 1 d .
H5A H 1.0367 0.7551 0.3198 0.311 Uiso 1 1 calc R
H5B H 0.9292 0.7682 0.2568 0.311 Uiso 1 1 calc RD
H5C H 0.9825 0.6759 0.1961 0.311 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N56 Cd1 S11 109.34(10) 2_656 .
N56 Cd1 S43 117.07(11) 2_656 .
S11 Cd1 S43 133.29(5) . .
N56 Cd1 S41 104.57(10) 2_656 .
S11 Cd1 S41 104.85(5) . .
S43 Cd1 S41 69.05(5) . .
N56 Cd1 S13 94.77(10) 2_656 .
S11 Cd1 S13 68.58(5) . .
S43 Cd1 S13 101.59(5) . .
S41 Cd1 S13 160.65(5) . .
C12 S11 Cd1 88.36(16) . .
N14 C12 S11 120.8(4) . .
N14 C12 S13 120.8(4) . .
S11 C12 S13 118.4(2) . .
C12 S13 Cd1 84.42(15) . .
C12 N14 C21 121.6(4) . .
C12 N14 C31 123.6(4) . .
C21 N14 C31 114.4(4) . .
C42 S41 Cd1 85.27(16) . .
N44 C42 S41 121.4(4) . .
N44 C42 S43 120.0(4) . .
S41 C42 S43 118.6(2) . .
C42 S43 Cd1 86.43(16) . .
C42 N44 C51 121.8(4) . .
C42 N44 C61 123.0(4) . .
C51 N44 C61 115.0(4) . .
N14 C21 C22 115.2(4) . .
N14 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
N14 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C23 C22 C27 115.9(5) . .
C23 C22 C21 123.4(4) . .
C27 C22 C21 120.7(5) . .
C22 C23 C24 120.5(5) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C24 C25 117.0(6) . .
C23 C24 H24 121.5 . .
C25 C24 H24 121.5 . .
N26 C25 C24 124.9(6) . .
N26 C25 H25 117.6 . .
C24 C25 H25 117.6 . .
C27 N26 C25 115.7(5) . .
N26 C27 C22 125.9(6) . .
N26 C27 H27 117.0 . .
C22 C27 H27 117.0 . .
N14 C31 C32 113.2(4) . .
N14 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
N14 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C33 C32 C40 106.6(4) . .
C33 C32 C31 126.7(5) . .
C40 C32 C31 126.6(4) . .
C32 C33 N34 111.2(5) . .
C32 C33 H33 124.4 . .
N34 C33 H33 124.4 . .
C33 N34 C35 108.0(4) . .
C33 N34 H34 126.0 . .
C35 N34 H34 126.0 . .
C36 C35 N34 128.6(6) . .
C36 C35 C40 124.3(7) . .
N34 C35 C40 107.0(5) . .
C35 C36 C37 116.5(7) . .
C35 C36 H36 121.8 . .
C37 C36 H36 121.8 . .
C36 C37 C38 120.6(7) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 120.7(7) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 120.1(6) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 117.8(5) . .
C39 C40 C32 135.0(5) . .
C35 C40 C32 107.2(5) . .
N44 C51 C52 113.5(4) . .
N44 C51 H51A 108.9 . .
C52 C51 H51A 108.9 . .
N44 C51 H51B 108.9 . .
C52 C51 H51B 108.9 . .
H51A C51 H51B 107.7 . .
C57 C52 C53 117.3(4) . .
C57 C52 C51 122.6(4) . .
C53 C52 C51 120.1(4) . .
C54 C53 C52 119.5(4) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C53 C54 C55 119.4(4) . .
C53 C54 H54 120.3 . .
C55 C54 H54 120.3 . .
N56 C55 C54 122.3(4) . .
N56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
C55 N56 C57 118.4(4) . .
C55 N56 Cd1 118.7(3) . 2_656
C57 N56 Cd1 122.9(3) . 2_656
N56 C57 C52 123.0(4) . .
N56 C57 H57 118.5 . .
C52 C57 H57 118.5 . .
N44 C61 C62 113.0(4) . .
N44 C61 H61A 109.0 . .
C62 C61 H61A 109.0 . .
N44 C61 H61B 109.0 . .
C62 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C63 C62 C70 107.0(5) . .
C63 C62 C61 126.3(6) . .
C70 C62 C61 126.6(5) . .
N64 C63 C62 110.9(6) . .
N64 C63 H63 124.5 . .
C62 C63 H63 124.5 . .
C63 N64 C65 108.4(5) . .
C63 N64 H64 125.8 . .
C65 N64 H64 125.8 . .
N64 C65 C66 131.2(6) . .
N64 C65 C70 106.7(6) . .
C66 C65 C70 121.9(7) . .
C67 C66 C65 119.4(7) . .
C67 C66 H66 120.3 . .
C65 C66 H66 120.3 . .
C66 C67 C68 119.5(8) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C69 C68 C67 121.6(8) . .
C69 C68 H68 119.2 . .
C67 C68 H68 119.2 . .
C68 C69 C70 120.5(6) . .
C68 C69 H69 119.8 . .
C70 C69 H69 119.8 . .
C69 C70 C62 135.8(5) . .
C69 C70 C65 117.1(6) . .
C62 C70 C65 107.0(6) . .
O4 C1 N3 124.3(14) . .
O4 C1 H1 117.9 . .
N3 C1 H1 117.9 . .
N3 C2 H2A 109.5 . .
N3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C2 N3 C1 127.7(12) . .
C2 N3 C5 113.6(10) . .
C1 N3 C5 118.8(12) . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N56 2.279(4) 2_656
Cd1 S11 2.5701(14) .
Cd1 S43 2.5891(14) .
Cd1 S41 2.6354(14) .
Cd1 S13 2.6895(14) .
S11 C12 1.722(5) .
C12 N14 1.341(5) .
C12 S13 1.729(5) .
N14 C21 1.458(7) .
N14 C31 1.472(6) .
S41 C42 1.714(5) .
C42 N44 1.348(5) .
C42 S43 1.730(5) .
N44 C51 1.471(6) .
N44 C61 1.480(7) .
C21 C22 1.514(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.378(7) .
C22 C27 1.386(6) .
C23 C24 1.380(8) .
C23 H23 0.9300 .
C24 C25 1.381(8) .
C24 H24 0.9300 .
C25 N26 1.323(8) .
C25 H25 0.9300 .
N26 C27 1.318(7) .
C27 H27 0.9300 .
C31 C32 1.494(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.345(7) .
C32 C40 1.437(7) .
C33 N34 1.370(7) .
C33 H33 0.9300 .
N34 C35 1.396(8) .
N34 H34 0.8600 .
C35 C36 1.359(9) .
C35 C40 1.406(7) .
C36 C37 1.393(10) .
C36 H36 0.9300 .
C37 C38 1.419(10) .
C37 H37 0.9300 .
C38 C39 1.356(9) .
C38 H38 0.9300 .
C39 C40 1.388(7) .
C39 H39 0.9300 .
C51 C52 1.512(6) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C57 1.390(6) .
C52 C53 1.394(6) .
C53 C54 1.376(7) .
C53 H53 0.9300 .
C54 C55 1.377(7) .
C54 H54 0.9300 .
C55 N56 1.332(5) .
C55 H55 0.9300 .
N56 C57 1.347(5) .
N56 Cd1 2.279(4) 2_656
C57 H57 0.9300 .
C61 C62 1.484(7) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.360(7) .
C62 C70 1.404(8) .
C63 N64 1.351(7) .
C63 H63 0.9300 .
N64 C65 1.386(9) .
N64 H64 0.8600 .
C65 C66 1.399(9) .
C65 C70 1.424(7) .
C66 C67 1.355(11) .
C66 H66 0.9300 .
C67 C68 1.424(10) .
C67 H67 0.9300 .
C68 C69 1.360(9) .
C68 H68 0.9300 .
C69 C70 1.401(8) .
C69 H69 0.9300 .
C1 O4 1.178(14) .
C1 N3 1.475(13) .
C1 H1 0.9300 .
C2 N3 1.438(14) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
N3 C5 1.559(11) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N34 H34 O4 0.86 2.10 2.958(8) 177.6 2_667
N64 H64 N26 0.86 2.08 2.923(6) 168.4 1_654
